Ionic sieving through Ti3C2(OH)2 MXene: First-principles calculations

Abstract

Recent experiments revealed a great potential of MXene nanosheets for water desalination applications as ultrathin, high-flux, and size/charge-selective sieving membranes. Here, we conduct first-principles density functional theory calculations to explore possible mechanisms for the charge-selective ionic transport through Ti3C2(OH)2 MXene. We find that the charge selectivity originates from the charged nature of the MXene layers. For example, due to the electrostatic interactions, ions of different charge states have different energy barriers for the intercalation between the MXene layers. In addition, the system shows dynamic response to the intercalating ions, even in their hydrated states, by changing the interlayer spacing. Our findings highlight the importance of membrane surface charges on the ion sieving performance.

abstract = "Recent experiments revealed a great potential of MXene nanosheets for water desalination applications as ultrathin, high-flux, and size/charge-selective sieving membranes. Here, we conduct first-principles density functional theory calculations to explore possible mechanisms for the charge-selective ionic transport through Ti3C2(OH)2 MXene. We find that the charge selectivity originates from the charged nature of the MXene layers. For example, due to the electrostatic interactions, ions of different charge states have different energy barriers for the intercalation between the MXene layers. In addition, the system shows dynamic response to the intercalating ions, even in their hydrated states, by changing the interlayer spacing. Our findings highlight the importance of membrane surface charges on the ion sieving performance.",

author = "Golibjon Berdiyorov and Mohamed Madjet and Khaled Mahmoud",

year = "2016",

month = mar

day = "14",

doi = "10.1063/1.4944393",

language = "English",

volume = "108",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics Publising LLC",

number = "11",

}

TY - JOUR

T1 - Ionic sieving through Ti3C2(OH)2 MXene

T2 - First-principles calculations

AU - Berdiyorov, Golibjon

AU - Madjet, Mohamed

AU - Mahmoud, Khaled

PY - 2016/3/14

Y1 - 2016/3/14

N2 - Recent experiments revealed a great potential of MXene nanosheets for water desalination applications as ultrathin, high-flux, and size/charge-selective sieving membranes. Here, we conduct first-principles density functional theory calculations to explore possible mechanisms for the charge-selective ionic transport through Ti3C2(OH)2 MXene. We find that the charge selectivity originates from the charged nature of the MXene layers. For example, due to the electrostatic interactions, ions of different charge states have different energy barriers for the intercalation between the MXene layers. In addition, the system shows dynamic response to the intercalating ions, even in their hydrated states, by changing the interlayer spacing. Our findings highlight the importance of membrane surface charges on the ion sieving performance.

AB - Recent experiments revealed a great potential of MXene nanosheets for water desalination applications as ultrathin, high-flux, and size/charge-selective sieving membranes. Here, we conduct first-principles density functional theory calculations to explore possible mechanisms for the charge-selective ionic transport through Ti3C2(OH)2 MXene. We find that the charge selectivity originates from the charged nature of the MXene layers. For example, due to the electrostatic interactions, ions of different charge states have different energy barriers for the intercalation between the MXene layers. In addition, the system shows dynamic response to the intercalating ions, even in their hydrated states, by changing the interlayer spacing. Our findings highlight the importance of membrane surface charges on the ion sieving performance.